Postdoc in Computational Design of Redox-Active Polymers for Energy Storage and Functional Materials Texas A&M University in United States

Argonne National Laboratory is recruiting a Postdoctoral Appointee in AI-driven computational catalysis within the Chemical Sciences and Engineering Division. This position sits at the intersection of computational catalysis , quantum chemistry , electronic structure theory , and artificial intelligence . The successful candidate will use first-principles and quantum mechanical calculations to study catalytic active sites and reaction pathways in heterogeneous catalytic systems, while also devel...

Jianing Li, Professor in Medicinal Chemistry at Purdue University, is hiring two postdoctoral researchers for the Borch Department of Medicinal Chemistry and Molecular Pharmacology at Purdue University (West Lafayette, Indiana, United States). Position 1: Coarse-graining of biomolecules or polymers, including development of coarse-grained theory and CG modeling for protein/peptide assembly, polymer dynamics, soft matter systems, and complex biomolecules. Position 2: Molecular modeling and simula...

Ghent University in Belgium is advertising a 4-year fully funded PhD in Machine Learning and Quantum Chemistry for the Discovery of PFAS Alternatives . The project sits at the intersection of artificial intelligence , materials science , chemistry , and chemical engineering , with a strong computational focus. The PhD researcher will work on AI-driven methods to map the chemical space of PFAS, generate quantum-chemical datasets, predict physicochemical properties, develop machine learning models...

Wageningen University & Research is advertising a PhD position in Computational Catalyst Design in the Netherlands. The project focuses on atomic-level catalyst design and the reaction mechanisms of CO2 and CO hydrogenation , with an emphasis on understanding structure–reactivity relationships in heterogeneous catalysis . The research uses a combination of DFT , AIMD , and machine-learning potential-driven molecular dynamics . The PhD is embedded in a broader consortium on green hydrogen and ele...

Xi'an Jiaotong-Liverpool University (XJTLU) is hiring postdoctoral researchers in computational chemistry , porous materials , artificial intelligence / machine learning , and photo-catalysis . The position sits in the School of Science and is linked to the XJTLU Technology Transfer Centre (XTTC) postdoctoral work station, with research directions spanning molecular simulation, quantum chemistry, gas storage and separation, carbon capture and conversion, and advanced photocatalysts for energy an...